(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane

C10H17ClO — CID 144678723

IUPAC(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
SMILESC=C(Cl)/C=C(/OC)C(=C)C.CC
InChIInChI=1S/C8H11ClO.C2H6/c1-6(2)8(10-4)5-7(3)9;1-2/h5H,1,3H2,2,4H3;1-2H3/b8-5+;
InChIKeyRHDRXFBJBHKQED-HAAWTFQLSA-N
MW188.70 g/mol
LogP3.87
Rot. Bonds3

About (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane

(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane (PubChem CID 144678723) has the molecular formula C10H17ClO and a molecular weight of 188.70 g/mol. Its IUPAC name is (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
PubChem CID144678723
Molecular FormulaC10H17ClO
Molecular Weight188.70 g/mol
Exact Mass188.10
IUPAC Name(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
SMILESC=C(Cl)/C=C(/OC)C(=C)C.CC
InChIInChI=1S/C8H11ClO.C2H6/c1-6(2)8(10-4)5-7(3)9;1-2/h5H,1,3H2,2,4H3;1-2H3/b8-5+;
InChIKeyRHDRXFBJBHKQED-HAAWTFQLSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-methoxy-2-methyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 178140699
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
CID 145007766
2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
CID 86748634
1-chloro-1-methoxyethene
CID 20553412
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CID 1268111
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene
CID 89328698
(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane
CID 144677825
(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene
CID 142202434
(3Z)-3-chloro-4-methoxy-2-methylhexa-1,3-diene;ethane
CID 142330760

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane?
The IUPAC name of (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane (CID 144678723) is (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane.
What is the SMILES notation for (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane?
The canonical SMILES for (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane is C=C(Cl)/C=C(/OC)C(=C)C.CC.
What is the InChIKey of (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane?
The InChIKey is RHDRXFBJBHKQED-HAAWTFQLSA-N. The full InChI is InChI=1S/C8H11ClO.C2H6/c1-6(2)8(10-4)5-7(3)9;1-2/h5H,1,3H2,2,4H3;1-2H3/b8-5+;.
What are the key properties of (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane?
(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane has a molecular weight of 188.70 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane is sourced from PubChem (CID 144678723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).